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Sr2Dy2V3FeO12

Alexandria ALEX

Alex-ID: agm010792229 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2Dy2V3FeO12
Alex-ID
agm010792229
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
239.44
ų
Cell a
5.4683
Å
Cell b
5.7015
Å
Cell c
7.6803
Å
α angle
89.98
°
β angle
90.23
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Dy2V3FeO12
Sr
2.00 · 10.0%
Dy
2.00 · 10.0%
V
3.00 · 15.0%
Fe
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-2.9970
eV/atom
Corrected total energy
-167.8439
eV
Raw total energy
-151.6374
eV

Electronic Structure

Indirect band gap
1.3218
eV
Direct band gap
1.3407
eV
DOS at Fermi level
-0.0019
Total magnetisation
7.0409
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr9DyV7O28 DyVO3 Dy2O3 Fe FeO

Computed at

2024-05-04 21:00:16.446388

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010792229).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010792229
data_agm010792229
_cell_length_a     5.46829
_cell_length_b     5.70147
_cell_length_c     7.68026
_cell_angle_alpha  89.98309
_cell_angle_beta   90.22561
_cell_angle_gamma  90.28130
_cell_volume       239.44500
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.51002 0.46357 0.75221 1.00000
  Sr2 Sr 0.00988 0.04047 0.24976 1.00000
  Dy1 Dy 0.97461 0.92738 0.75661 1.00000
  Dy2 Dy 0.48272 0.56348 0.24633 1.00000
  V1 V 0.50734 0.00117 0.50488 1.00000
  V2 V 0.01156 0.49391 0.49753 1.00000
  V3 V 0.49909 0.00837 0.00321 1.00000
  Fe1 Fe 0.99818 0.49164 0.00327 1.00000
  O1 O 0.78518 0.17791 0.94828 1.00000
  O2 O 0.72032 0.73299 0.54549 1.00000
  O3 O 0.22714 0.76916 0.44762 1.00000
  O4 O 0.31647 0.30409 0.05081 1.00000
  O5 O 0.23512 0.80325 0.02929 1.00000
  O6 O 0.30528 0.30484 0.44740 1.00000
  O7 O 0.80310 0.18942 0.55513 1.00000
  O8 O 0.71532 0.72499 0.96512 1.00000
  O9 O 0.38862 0.02040 0.73604 1.00000
  O10 O 0.06123 0.52988 0.73312 1.00000
  O11 O 0.56481 0.97454 0.25734 1.00000
  O12 O 0.88401 0.47853 0.27055 1.00000
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